CID 3590151

Oprea1_174879

Structural Information

Molecular Formula
C18H14ClN5O
SMILES
COC1=C(C=C(C=C1)Cl)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4
InChI
InChI=1S/C18H14ClN5O/c1-25-16-8-7-12(19)9-15(16)23-17-14-10-22-24(18(14)21-11-20-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21,23)
InChIKey
BTGPHZSGTJVJJW-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

351.08868 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09596 180.2
[M+Na]+ 374.07790 191.9
[M-H]- 350.08140 186.4
[M+NH4]+ 369.12250 191.0
[M+K]+ 390.05184 183.8
[M+H-H2O]+ 334.08594 168.4
[M+HCOO]- 396.08688 197.2
[M+CH3COO]- 410.10253 190.9
[M+Na-2H]- 372.06335 186.6
[M]+ 351.08813 185.3
[M]- 351.08923 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe